ID: ALA2206280
Chembl Id: CHEMBL2206280
Cas Number: 157727-22-5
PubChem CID: 13272375
Max Phase: Preclinical
Molecular Formula: C21H21ClN2O
Molecular Weight: 352.87
Molecule Type: Small molecule
Associated Items:
Synonyms: [11C](R)-PK-11195 | UNII-GF8YTI2N67|GF8YTI2N67|(R)-Pk-11195 C-11|(11C)-(R)-Pk 11195|PK-11195 C-11, R-|11C-(R)PK11195|1-(2-Chlorophenyl)-N-(11C)methyl-N-((1R))-methylpropyl)isoquinoline-3-carboxamide|(11)C-(R)-PK11195|157727-22-5|3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-(methyl-11C)-N-(1-methylpropyl)-, (R)-|CHEMBL2206280|R-pk-11195 c-11|[11C](R)-PK-11195|Q27279080
Canonical SMILES: CC[C@@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
Standard InChI: InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1/i3-1
Standard InChI Key: RAVIZVQZGXBOQO-NIQXDKTISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 352.87 | Molecular Weight (Monoisotopic): 352.1342 | AlogP: 5.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.88 | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.09 |
| 1. Kumata K, Yui J, Hatori A, Fujinaga M, Yanamoto K, Yamasaki T, Kawamura K, Wakizaka H, Nengaki N, Yoshida Y, Ogawa M, Fukumura T, Zhang MR.. (2011) Synthesis and evaluation of novel carbon-11 labeled oxopurine analogues for positron emission tomography imaging of translocator protein (18 kDa) in peripheral organs., 54 (17): [PMID:21790126] [10.1021/jm200516a] |
| 2. Giordani A, Menziani MC, Moresco RM, Matarrese M, Paolino M, Saletti M, Giuliani G, Anzini M, Cappelli A.. (2021) Exploring Translocator Protein (TSPO) Medicinal Chemistry: An Approach for Targeting Radionuclides and Boron Atoms to Mitochondria., 64 (14.0): [PMID:34254805] [10.1021/acs.jmedchem.1c00379] |
Source(1):
